def phenix_prep(xyzin, phenix_tlsin_list, phenix_tlsout): """PHENIX input file. Tells 'phenix.refine' what the TLS groups are. """ ## load structure struct = FileIO.LoadStructure(fil=xyzin) ## load and construct TLS groups tls_group_list = [] tls_file = TLS.TLSFile() tls_file.set_file_format(TLS.TLSFileFormatPHENIX()) tls_file_format = TLS.TLSFileFormatPHENIX() for tlsin in phenix_tlsin_list: tls_desc_list = tls_file_format.load(open(tlsin, "r")) for tls_desc in tls_desc_list: tls_file.tls_desc_list.append(tls_desc) tls_group = tls_desc.construct_tls_group_with_atoms(struct) tls_group.tls_desc = tls_desc tls_group_list.append(tls_group) ## now save the PHENIX file in phenix.refine format tls_file.save(open(phenix_tlsout, "w"))